(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

C31H37F4NO — CID 46880459

About (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 46880459) has the molecular formula C31H37F4NO and a molecular weight of 515.64 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.

Molecular Properties

• Compound Name: (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
• PubChem CID: 46880459
• Molecular Formula: C31H37F4NO
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.28
• IUPAC Name: (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
• SMILES: O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c21
• InChI: InChI=1S/C31H37F4NO/c32-28(20-11-13-22(14-12-20)31(33,34)35)27-25(19-7-2-1-3-8-19)26-23(36-29(27)21-9-4-5-10-21)17-30(15-6-16-30)18-24(26)37/h11-14,19,21,24,28,37H,1-10,15-18H2/t24-,28-/m0/s1
• InChIKey: KVTOMNNOROBXFX-CUBQBAPOSA-N
• XLogP: 9.01
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?

The IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 46880459) is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.

What is the SMILES notation for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?

The canonical SMILES for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c21.

What is the InChIKey of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?

The InChIKey is KVTOMNNOROBXFX-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H37F4NO/c32-28(20-11-13-22(14-12-20)31(33,34)35)27-25(19-7-2-1-3-8-19)26-23(36-29(27)21-9-4-5-10-21)17-30(15-6-16-30)18-24(26)37/h11-14,19,21,24,28,37H,1-10,15-18H2/t24-,28-/m0/s1.

What are the key properties of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?

(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol has a molecular weight of 515.64 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is sourced from PubChem (CID 46880459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).